CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106507_p0 (6866)

Formula C₂₉H₃₈BrN₃O₃

MW 556.54

InChIKey NJIVNGMVJMWZLI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.34

logP 5.0616

PSA 65.37

MR 156.61

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.58795

PM7_Total_Energy_ev -5740.734

PM7_Electronic_Energy_ev -57601.47385

PM7_Dipole_Debye 6.37433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev -0.459

PM7_COSMO_Area_square_ang 520.08

PM7_COSMO_Volue_cubic_ang 655.56

PM7_Electron_Affinity_ev 0.459

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 8.078

PM7_Global_Hardness_ev 4.039

PM7_Global_Softness_ev 0.24758603614756128

PM7_Chemical_Potential_ev -4.498

PM7_Electronigativity_ev 4.498

PM7_Back_Donation_Energy_ev -1.00975

PM7_Electrophilicity_ev 2.5045808368408022

OPENEYE_Name [4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-(2-hydroxyethoxy)carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone

SMILES c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)C(=NOCCO)c4ccc(cc4)Br)C

Canonical_SMILES OCCO/N=C(c1ccc(cc1)Br)/[C@@H]1CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C

InChI 1/C29H38BrN3O3/c1-21-5-4-6-22(2)26(21)28(35)32-17-13-29(3,14-18-32)33-15-11-24(12-16-33)27(31-36-20-19-34)23-7-9-25(30)10-8-23/h4-10,24,34H,11-20H2,1-3H3

InChI_3D 1S/C29H38BrN3O3/c1-21-5-4-6-22(2)26(21)28(35)32-17-13-29(3,14-18-32)33-15-11-24(12-16-33)27(31-36-20-19-34)23-7-9-25(30)10-8-23/h4-10,24,34H,11-20H2,1-3H3/b31-27+

AuxInfo 1/0/N:25,26,27,1,4,5,2,3,6,7,15,16,17,18,19,20,21,22,28,29,10,11,8,23,12,9,13,14,24,36,30,31,32,34,33,35/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;d5s9;s6d7;s8;s9;;;;;s15;s16;s17;s18;s13s15s16;s17s18;s10;s11;s24;;s28;w13;s14s21s22;s19s20s24;d14;s28;s29s30;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s34;/rC:-1.1182,10.1677,0;1.4249,-3.0459,0;-.2049,-2.4509,0;-.4806,9.3973,0;-2.1088,9.9971,0;1.0802,-3.9901,0;-.5496,-3.3951,0;.7807,-2.281,0;-1.8142,8.2873,0;-.8236,8.4579,0;-2.4618,9.056,0;.0912,-4.1695,0;1.1236,-1.3417,0;-2.4144,6.6434,0;-.8675,.4975,0;.8675,.4975,0;-.9845,3.5848,0;.3457,4.6988,0;-.8675,1.5027,0;.8675,1.5027,0;-1.6299,4.3555,0;-.2997,5.4694,0;;0,3.7604,0;-.1827,7.6903,0;-3.4473,8.8862,0;1.7228,3.4532,0;4.7206,-1.5902,0;3.7356,-1.7629,0;2.1086,-1.169,0;-1.2908,5.3017,0;0,2.0104,0;-3.3993,6.4707,0;5.7055,-1.4175,0;2.7506,-1.9356,0;-.2517,-5.1089,0;-.9447,10.6367,0;1.9173,-2.9588,0;-.5253,-2.0671,0;.0121,9.4822,0;-2.4276,10.3823,0;1.4024,-4.3725,0;-1.0423,-3.48,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.813,3.1152,0;-1.4175,3.3348,0;.6678,5.0812,0;.7779,4.4475,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.9509,3.9722,0;-2.0636,4.6042,0;-.4684,5.9401,0;.134,5.7182,0;-.321,-.3833,0;-.5665,7.3698,0;.2011,8.0107,0;.1377,7.3065,0;-3.5322,9.3789,0;-3.3624,8.3934,0;-3.9401,8.8013,0;1.8106,3.9454,0;1.635,2.9609,0;2.2151,3.3654,0;4.8069,-2.0827,0;4.6342,-1.0978,0;3.6492,-1.2705,0;3.8219,-2.2554,0;6.0266,-1.8009,0;

Duplicates CHEMBL106507_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106507_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106507_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106507_p0.sdf

Formula	C₂₉H₃₈BrN₃O₃
MW	556.54
InChIKey	NJIVNGMVJMWZLI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.34
logP	5.0616
PSA	65.37
MR	156.61
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.58795
PM7_Total_Energy_ev	-5740.734
PM7_Electronic_Energy_ev	-57601.47385
PM7_Dipole_Debye	6.37433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	-0.459
PM7_COSMO_Area_square_ang	520.08
PM7_COSMO_Volue_cubic_ang	655.56
PM7_Electron_Affinity_ev	0.459
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	8.078
PM7_Global_Hardness_ev	4.039
PM7_Global_Softness_ev	0.24758603614756128
PM7_Chemical_Potential_ev	-4.498
PM7_Electronigativity_ev	4.498
PM7_Back_Donation_Energy_ev	-1.00975
PM7_Electrophilicity_ev	2.5045808368408022
OPENEYE_Name	[4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-(2-hydroxyethoxy)carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone
SMILES	c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)C(=NOCCO)c4ccc(cc4)Br)C
Canonical_SMILES	OCCO/N=C(c1ccc(cc1)Br)/[C@@H]1CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C
InChI	1/C29H38BrN3O3/c1-21-5-4-6-22(2)26(21)28(35)32-17-13-29(3,14-18-32)33-15-11-24(12-16-33)27(31-36-20-19-34)23-7-9-25(30)10-8-23/h4-10,24,34H,11-20H2,1-3H3
InChI_3D	1S/C29H38BrN3O3/c1-21-5-4-6-22(2)26(21)28(35)32-17-13-29(3,14-18-32)33-15-11-24(12-16-33)27(31-36-20-19-34)23-7-9-25(30)10-8-23/h4-10,24,34H,11-20H2,1-3H3/b31-27+
AuxInfo	1/0/N:25,26,27,1,4,5,2,3,6,7,15,16,17,18,19,20,21,22,28,29,10,11,8,23,12,9,13,14,24,36,30,31,32,34,33,35/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;d5s9;s6d7;s8;s9;;;;;s15;s16;s17;s18;s13s15s16;s17s18;s10;s11;s24;;s28;w13;s14s21s22;s19s20s24;d14;s28;s29s30;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s34;/rC:-1.1182,10.1677,0;1.4249,-3.0459,0;-.2049,-2.4509,0;-.4806,9.3973,0;-2.1088,9.9971,0;1.0802,-3.9901,0;-.5496,-3.3951,0;.7807,-2.281,0;-1.8142,8.2873,0;-.8236,8.4579,0;-2.4618,9.056,0;.0912,-4.1695,0;1.1236,-1.3417,0;-2.4144,6.6434,0;-.8675,.4975,0;.8675,.4975,0;-.9845,3.5848,0;.3457,4.6988,0;-.8675,1.5027,0;.8675,1.5027,0;-1.6299,4.3555,0;-.2997,5.4694,0;;0,3.7604,0;-.1827,7.6903,0;-3.4473,8.8862,0;1.7228,3.4532,0;4.7206,-1.5902,0;3.7356,-1.7629,0;2.1086,-1.169,0;-1.2908,5.3017,0;0,2.0104,0;-3.3993,6.4707,0;5.7055,-1.4175,0;2.7506,-1.9356,0;-.2517,-5.1089,0;-.9447,10.6367,0;1.9173,-2.9588,0;-.5253,-2.0671,0;.0121,9.4822,0;-2.4276,10.3823,0;1.4024,-4.3725,0;-1.0423,-3.48,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.813,3.1152,0;-1.4175,3.3348,0;.6678,5.0812,0;.7779,4.4475,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.9509,3.9722,0;-2.0636,4.6042,0;-.4684,5.9401,0;.134,5.7182,0;-.321,-.3833,0;-.5665,7.3698,0;.2011,8.0107,0;.1377,7.3065,0;-3.5322,9.3789,0;-3.3624,8.3934,0;-3.9401,8.8013,0;1.8106,3.9454,0;1.635,2.9609,0;2.2151,3.3654,0;4.8069,-2.0827,0;4.6342,-1.0978,0;3.6492,-1.2705,0;3.8219,-2.2554,0;6.0266,-1.8009,0;
Duplicates	CHEMBL106507_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106507_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106507_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106507_p0.sdf